N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide

C22H16BrF2N3O4S — CID 59741006

IUPACN-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide
SMILESCC(=O)Nc1cc(F)c(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C22H16BrF2N3O4S/c1-12-3-5-15(6-4-12)33(30,31)28-11-16(23)20-19(7-8-26-22(20)28)32-21-17(24)9-14(10-18(21)25)27-13(2)29/h3-11H,1-2H3,(H,27,29)
InChIKeyNZTPCDQZLNHSFU-UHFFFAOYSA-N
MW536.35 g/mol
LogP5.37
Rot. Bonds5

About N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide

N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide (PubChem CID 59741006) has the molecular formula C22H16BrF2N3O4S and a molecular weight of 536.35 g/mol. Its IUPAC name is N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide
PubChem CID59741006
Molecular FormulaC22H16BrF2N3O4S
Molecular Weight536.35 g/mol
Exact Mass535.00
IUPAC NameN-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide
SMILESCC(=O)Nc1cc(F)c(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1
InChIInChI=1S/C22H16BrF2N3O4S/c1-12-3-5-15(6-4-12)33(30,31)28-11-16(23)20-19(7-8-26-22(20)28)32-21-17(24)9-14(10-18(21)25)27-13(2)29/h3-11H,1-2H3,(H,27,29)
InChIKeyNZTPCDQZLNHSFU-UHFFFAOYSA-N
XLogP5.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide?
The IUPAC name of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide (CID 59741006) is N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide?
The canonical SMILES for N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide is CC(=O)Nc1cc(F)c(Oc2ccnc3c2c(Br)cn3S(=O)(=O)c2ccc(C)cc2)c(F)c1.
What is the InChIKey of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide?
The InChIKey is NZTPCDQZLNHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3O4S/c1-12-3-5-15(6-4-12)33(30,31)28-11-16(23)20-19(7-8-26-22(20)28)32-21-17(24)9-14(10-18(21)25)27-13(2)29/h3-11H,1-2H3,(H,27,29).
What are the key properties of N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide?
N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide has a molecular weight of 536.35 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetamide is sourced from PubChem (CID 59741006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).